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Chemical Reactions at Glass/Liquid Interfaces

Published online by Cambridge University Press:  21 February 2011

Kim F. Ferris ,
C. P. Sosa  and
L. R. Pederson
Kim F. Ferris
Affiliation:
Pacific Northwest Laboratory[1], Materials and Chemical Sciences Center, Richland, WA 99352
C. P. Sosa
Affiliation:
Pacific Northwest Laboratory[1], Materials and Chemical Sciences Center, Richland, WA 99352
L. R. Pederson
Affiliation:
Pacific Northwest Laboratory[1], Materials and Chemical Sciences Center, Richland, WA 99352
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Abstract

Electronic structure calculations were performed on model silicate complexes in the presence of a perturbing dielectric field. Solid state dielectric effects were represented by an electrostatic representation of surrounding molecular subunits, which were developed from quantum mechanical electron density distributions. Only minor changes in the molecular geometry of the surface silicate model were noted; however, significant intramolecular charge redistribution and intermolecular interaction energy changes occur in the presence of the perturbing field. Molecular probes of surface absorption show a differential stabilization of donor and acceptor interactions for hydrogen bonding species.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 172: Symposium P – Optical Fiber Materials and Processing , 1989 , 65
Copyright
Copyright © Materials Research Society 1990

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